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Theoretical chemistry
Results: 969

#	Item
881 $Diffraction / Protein structure / Quantum chemistry / Theoretical chemistry / X-ray crystallography / Phase problem / Algorithm / Electron / Resolution / Chemistry / Physics / Crystallography$	The charge flipping algorithm Add to Reading List Source URL: journals.iucr.org Language: English - Date: 2013-10-31 10:25:42 Diffraction Protein structure Quantum chemistry Theoretical chemistry X-ray crystallography Phase problem Algorithm Electron Resolution Chemistry Physics Crystallography
882	The Ambiguity of Reduction Add to Reading List Source URL: www.hyle.org Language: English - Date: 2013-03-20 15:05:32 Quantum chemistry Wave–particle duality Reductionism Chemistry Introduction to quantum mechanics Electron Pauli exclusion principle Schrödinger equation Theoretical chemistry Physics Quantum mechanics Spintronics
883	5. Electronic structure of the elements 1 Add to Reading List Source URL: pdg.lbl.gov Language: English - Date: 2012-06-18 19:19:23 Theoretical chemistry Electron configuration Electron configurations of the elements Periodic table Mercury Chemistry Atomic physics Quantum chemistry
884	1 http://chem.ps.uci.edu/˜kieron/dft/book/ Add to Reading List Source URL: dft.uci.edu Language: English - Date: 2010-02-03 20:41:12 Density functional theory Computational chemistry Theoretical chemistry Atomic physics Kohn–Sham equations Local-density approximation Time-dependent density functional theory Atomic orbital Electronic density Chemistry Physics Quantum chemistry
885	Lecture notes on Tight-Binding Molecular Dynamics, and Tight-Binding justification of classical potentials Furio Ercolessi Add to Reading List Source URL: www.ud.infn.it Language: English - Date: 2010-11-03 19:11:39 Computational chemistry Theoretical chemistry Atomic physics Antibonding Tight binding Chemical bond Atomic orbital Basis set Molecular dynamics Chemistry Quantum chemistry Chemical bonding
886	ADVANCES IN ELECTRONIC STRUCTURE THEORY: GAMESS A DECADE LATER MARK S. GORDON AND MICHAEL W. SCHMIDT Add to Reading List Source URL: www.msg.ameslab.gov Language: English - Date: 2013-11-12 12:28:35 Theoretical chemistry Multi-configurational self-consistent field Electronic correlation GAMESS Complete active space Configuration interaction Coupled cluster Multireference configuration interaction Molecular orbital Chemistry Computational chemistry Quantum chemistry
887	Calcium isotope separation by using crown-ether resin – Long migration-length test by chromatography – S. Umehara, H. Kakubata, T. Kishimoto, M. Nomura∗ , T. Kaneshiki∗ , T. Suzuki∗ , Add to Reading List Source URL: www.lns.sci.osaka-u.ac.jp Language: English - Date: 2011-04-21 04:08:44 Distillation Oxygen Calcium Theoretical plate Isotope separation Molecular diffusion Chemistry Matter Chemical elements
888 $Theoretical chemistry / Chemical properties / Electron configuration / Electron configurations of the elements / Refractory metals / Chemistry / Atomic physics / Quantum chemistry$	0.0899* [removed] Add to Reading List Source URL: www.plansee.com Language: English - Date: 2013-04-11 08:53:10 Theoretical chemistry Chemical properties Electron configuration Electron configurations of the elements Refractory metals Chemistry Atomic physics Quantum chemistry
889	that for the (0, 00)g pair, in accord with the theoretical prediction of a strong curvature coupling of this mode to the reaction coordinate (26–28). To reconcile these seemingly conflicting predictions, the experimental results suggest that the Add to Reading List Source URL: www.pharmazie.uni-muenchen.de Language: English - Date: 2010-07-12 03:36:51 Matter Ferrihydrite Chemistry Crystal
890	During his more than 50 years in chemistry, John really had at least four careers, working in: * * Add to Reading List Source URL: www.gaussian.com Language: English - Date: 2013-04-23 15:20:19 Quantum chemistry Fellows of the Royal Society Physical chemists John Pople Hartree–Fock method Gaussian MINDO INDO John Lennard-Jones Chemistry Theoretical chemistry Computational chemistry

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